#2-methoxy,9,10-anthraquinone        
#Agnes 10/09  
CONFLIST A2O        A2OBK A2O01 A2O-1 A2ODM

NATOM    A2ODM      0
NATOM    A2OBK      0
NATOM    A2O01      28
NATOM    A2O-1      28

IATOM    A2O01  C1  0
IATOM    A2O01  H1  1
IATOM    A2O01  C2  2
IATOM    A2O01  C2M 3
IATOM    A2O01  C3  4
IATOM    A2O01  H3  5
IATOM    A2O01  C4  6
IATOM    A2O01  H4  7
IATOM    A2O01  C5  8
IATOM    A2O01  H5  9
IATOM    A2O01  C6  10
IATOM    A2O01  H6  11
IATOM    A2O01  C7  12
IATOM    A2O01  H7  13
IATOM    A2O01  C8  14
IATOM    A2O01  H8  15
IATOM    A2O01  C9  16
IATOM    A2O01  C10 17
IATOM    A2O01  O9  18
IATOM    A2O01  O10 19
IATOM    A2O01  C11 20
IATOM    A2O01  C12 21
IATOM    A2O01  C13 22
IATOM    A2O01  C14 23
IATOM    A2O01 1H2M 24
IATOM    A2O01 2H2M 25
IATOM    A2O01 3H2M 26
IATOM    A2O01  O2  27
IATOM    A2O-1  C1  0
IATOM    A2O-1  H1  1
IATOM    A2O-1  C2  2
IATOM    A2O-1  C2M 3
IATOM    A2O-1  C3  4
IATOM    A2O-1  H3  5
IATOM    A2O-1  C4  6
IATOM    A2O-1  H4  7
IATOM    A2O-1  C5  8
IATOM    A2O-1  H5  9
IATOM    A2O-1  C6  10
IATOM    A2O-1  H6  11
IATOM    A2O-1  C7  12
IATOM    A2O-1  H7  13
IATOM    A2O-1  C8  14
IATOM    A2O-1  H8  15
IATOM    A2O-1  C9  16
IATOM    A2O-1  C10 17
IATOM    A2O-1  O9  18
IATOM    A2O-1  O10 19
IATOM    A2O-1  C11 20
IATOM    A2O-1  C12 21
IATOM    A2O-1  C13 22
IATOM    A2O-1  C14 23
IATOM    A2O-1 1H2M 24
IATOM    A2O-1 2H2M 25
IATOM    A2O-1 3H2M 26
IATOM    A2O-1  O2  27


ATOMNAME A2O01    0  C1
ATOMNAME A2O01    1  H1 
ATOMNAME A2O01    2  C2 
ATOMNAME A2O01    3  C2M
ATOMNAME A2O01    4  C3 
ATOMNAME A2O01    5  H3 
ATOMNAME A2O01    6  C4 
ATOMNAME A2O01    7  H4 
ATOMNAME A2O01    8  C5 
ATOMNAME A2O01    9  H5 
ATOMNAME A2O01   10  C6 
ATOMNAME A2O01   11  H6 
ATOMNAME A2O01   12  C7 
ATOMNAME A2O01   13  H7 
ATOMNAME A2O01   14  C8 
ATOMNAME A2O01   15  H8 
ATOMNAME A2O01   16  C9 
ATOMNAME A2O01   17  C10 
ATOMNAME A2O01   18  O9
ATOMNAME A2O01   19  O10
ATOMNAME A2O01   20  C11
ATOMNAME A2O01   21  C12
ATOMNAME A2O01   22  C13 
ATOMNAME A2O01   23  C14
ATOMNAME A2O01   24 1H2M
ATOMNAME A2O01   25 2H2M
ATOMNAME A2O01   26 3H2M
ATOMNAME A2O01   27  O2
ATOMNAME A2O-1    0  C1
ATOMNAME A2O-1    1  H1
ATOMNAME A2O-1    2  C2
ATOMNAME A2O-1    3  C2M
ATOMNAME A2O-1    4  C3
ATOMNAME A2O-1    5  H3
ATOMNAME A2O-1    6  C4
ATOMNAME A2O-1    7  H4
ATOMNAME A2O-1    8  C5
ATOMNAME A2O-1    9  H5
ATOMNAME A2O-1   10  C6
ATOMNAME A2O-1   11  H6
ATOMNAME A2O-1   12  C7
ATOMNAME A2O-1   13  H7
ATOMNAME A2O-1   14  C8
ATOMNAME A2O-1   15  H8
ATOMNAME A2O-1   16  C9
ATOMNAME A2O-1   17  C10
ATOMNAME A2O-1   18  O9
ATOMNAME A2O-1   19  O10
ATOMNAME A2O-1   20  C11
ATOMNAME A2O-1   21  C12
ATOMNAME A2O-1   22  C13
ATOMNAME A2O-1   23  C14
ATOMNAME A2O-1   24 1H2M
ATOMNAME A2O-1   25 2H2M
ATOMNAME A2O-1   26 3H2M
ATOMNAME A2O-1   27  O2


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   A2O01      0

PKA      A2O01      0.0

ELECTRON A2O01      0

EM       A2O01      0.0

RXN      A2O01      -4.576

PROTON   A2O-1      0

PKA      A2O-1      0.0

ELECTRON A2O-1      1

EM       A2O-1      -370

RXN      A2O-1      -16.351

#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  A2O01  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A2O01  H1  s         0     C1                                
CONNECT  A2O01  C2  sp2       0     O2  0     C1  0     C3
CONNECT  A2O01  C2M sp3       0     O2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A2O01  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A2O01  H3  s         0     C3
CONNECT  A2O01  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A2O01  H4  s         0     C4
CONNECT  A2O01  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A2O01  H5  s         0     C5
CONNECT  A2O01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A2O01  H6  s         0     C6
CONNECT  A2O01  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A2O01  H7  s         0     C7
CONNECT  A2O01  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A2O01  H8  s         0     C8
CONNECT  A2O01  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A2O01  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A2O01  O9  s         0     C9
CONNECT  A2O01  O10 s         0     C10
CONNECT  A2O01  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A2O01  C12 sp2       0     C11 0     C10 0     C5 
CONNECT  A2O01  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A2O01  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A2O01 1H2M s         0     C2M
CONNECT  A2O01 2H2M s         0     C2M
CONNECT  A2O01 3H2M s         0     C2M
CONNECT  A2O01  O2  sp2       0     C2M 0     C2

CONNECT  A2O-1  C1  sp2       0     H1  0     C2  0     C13
CONNECT  A2O-1  H1  s         0     C1
CONNECT  A2O-1  C2  sp2       0     O2  0     C1  0     C3
CONNECT  A2O-1  C2M sp3       0     O2  0    1H2M 0    2H2M 0    3H2M
CONNECT  A2O-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  A2O-1  H3  s         0     C3
CONNECT  A2O-1  C4  sp2       0     C3  0     H4  0     C14
CONNECT  A2O-1  H4  s         0     C4
CONNECT  A2O-1  C5  sp2       0     C12 0     H5  0     C6
CONNECT  A2O-1  H5  s         0     C5
CONNECT  A2O-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  A2O-1  H6  s         0     C6
CONNECT  A2O-1  C7  sp2       0     C8  0     C6  0     H7
CONNECT  A2O-1  H7  s         0     C7
CONNECT  A2O-1  C8  sp2       0     C7  0     C11 0     H8
CONNECT  A2O-1  H8  s         0     C8
CONNECT  A2O-1  C9  sp2       0     C11 0     O9  0     C13
CONNECT  A2O-1  C10 sp2       0     C14 0     O10 0     C12
CONNECT  A2O-1  O9  s         0     C9
CONNECT  A2O-1  O10 s         0     C10
CONNECT  A2O-1  C11 sp2       0     C8  0     C9  0     C12
CONNECT  A2O-1  C12 sp2       0     C11 0     C10 0     C5
CONNECT  A2O-1  C13 sp2       0     C1  0     C9  0     C14
CONNECT  A2O-1  C14 sp2       0     C4  0     C10 0     C13
CONNECT  A2O-1 1H2M s         0     C2M
CONNECT  A2O-1 2H2M s         0     C2M
CONNECT  A2O-1 3H2M s         0     C2M
CONNECT  A2O-1  O2  sp2       0     C2M 0     C2

#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   A2O    C1  1.70
RADIUS   A2O    H1  1.00
RADIUS   A2O    C2  1.70
RADIUS   A2O    C2M 1.70
RADIUS   A2O    C3  1.70
RADIUS   A2O    H3  1.00
RADIUS   A2O    C4  1.70
RADIUS   A2O    H4  1.00
RADIUS   A2O    C5  1.70
RADIUS   A2O    H5  1.00
RADIUS   A2O    C6  1.70
RADIUS   A2O    H6  1.00
RADIUS   A2O    C7  1.70
RADIUS   A2O    H7  1.00
RADIUS   A2O    C8  1.70
RADIUS   A2O    H8  1.00
RADIUS   A2O    C9  1.70
RADIUS   A2O    C10 1.70
RADIUS   A2O    O9  1.40
RADIUS   A2O    O10 1.40
RADIUS   A2O    C11 1.70
RADIUS   A2O    C12 1.70
RADIUS   A2O    C13 1.70
RADIUS   A2O    C14 1.70
RADIUS   A2O   1H2M 1.00
RADIUS   A2O   2H2M 1.00
RADIUS   A2O   3H2M 1.00
RADIUS   A2O    O2  1.40


#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity  pop=chelpg scf(maxcycle=600)  Agnes 10/09
CHARGE   A2O01  C1  -0.25
CHARGE   A2O01  H1   0.15
CHARGE   A2O01  C2   0.51
CHARGE   A2O01  C2M  0.12
CHARGE   A2O01  C3  -0.31
CHARGE   A2O01  H3   0.16
CHARGE   A2O01  C4  -0.01
CHARGE   A2O01  H4   0.12
CHARGE   A2O01  C5  -0.04
CHARGE   A2O01  H5   0.10
CHARGE   A2O01  C6  -0.10
CHARGE   A2O01  H6   0.11
CHARGE   A2O01  C7  -0.11
CHARGE   A2O01  H7   0.11
CHARGE   A2O01  C8  -0.03
CHARGE   A2O01  H8   0.10
CHARGE   A2O01  C9   0.45
CHARGE   A2O01  C10  0.46 
CHARGE   A2O01  O9  -0.48
CHARGE   A2O01  O10 -0.51
CHARGE   A2O01  C11 -0.06
CHARGE   A2O01  C12 -0.04
CHARGE   A2O01  C13  0.01
CHARGE   A2O01  C14 -0.13
CHARGE   A2O01 1H2M  0.04
CHARGE   A2O01 2H2M  0.05
CHARGE   A2O01 3H2M  0.06
CHARGE   A2O01  O2  -0.48

CHARGE   A2O-1  C1  -0.26
CHARGE   A2O-1  H1   0.14
CHARGE   A2O-1  C2   0.45
CHARGE   A2O-1  C2M  0.12
CHARGE   A2O-1  C3  -0.39
CHARGE   A2O-1  H3   0.14
CHARGE   A2O-1  C4   0.03
CHARGE   A2O-1  H4   0.08
CHARGE   A2O-1  C5  -0.09
CHARGE   A2O-1  H5   0.09
CHARGE   A2O-1  C6  -0.16
CHARGE   A2O-1  H6   0.08
CHARGE   A2O-1  C7  -0.17
CHARGE   A2O-1  H7   0.08
CHARGE   A2O-1  C8  -0.07
CHARGE   A2O-1  H8   0.08
CHARGE   A2O-1  C9   0.28
CHARGE   A2O-1  C10  0.32
CHARGE   A2O-1  O9  -0.61
CHARGE   A2O-1  O10 -0.61
CHARGE   A2O-1  C11 -0.02
CHARGE   A2O-1  C12 -0.02
CHARGE   A2O-1  C13 -0.01
CHARGE   A2O-1  C14 -0.11
CHARGE   A2O-1 1H2M  0.04
CHARGE   A2O-1 2H2M  0.04
CHARGE   A2O-1 3H2M  0.05
CHARGE   A2O-1  O2  -0.50



#ParaNam|Res  |Atom|Param/toggle
TRANS    A2O          t

#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
SPIN     A2O   0     C9 - C10- C1

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
#ROTAMER  A2O   0     C9 - C10  WHOLE_CONF

#=========================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----
ROTAMER  A2O   0     C2 - O2   C2M
#=========================================================================

